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ASINEX-ZINC04548684

 MMsINC code: MMs00351408
Type: Tautomer
Formula: C16H15N3O6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C16H15N3O6S/c1-26(24,25)18-13-4-2-11(3-5-13)15(20)10-16(21)17-12-6-8-14(9-7-12)19(22)23/h2-9,18H,10H2,1H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.377 g/mol  logS: -4.19635  SlogP: 2.1778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315491  Sterimol/B1: 2.30936  Sterimol/B2: 3.67518  Sterimol/B3: 4.27
  Sterimol/B4: 4.76966  Sterimol/L: 20.8127 
 
 Surface and Volume Properties
  Accessible surface: 599.971  Positive charged surface: 293.005  Negative charged surface: 306.966  Volume: 313.125
  Hydrophobic surface: 354.849  Hydrophilic surface: 245.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00351407
ASINEX-ZINC04548684